| General Information | |
|---|---|
| ZINC ID | ZINC000064527069 |
| Molecular Weight (Da) | 546 |
| SMILES | O=S(=O)(c1ccccc1F)c1ncccc1S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1 |
| Molecular Formula | C18F4N3O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.641 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 3.316 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 155.72 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | + |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | - |
| Plasma protein binding | 0.86340892 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 1.81 |
| Xlogp3 | 2.29 |
| Wlogp | 6.44 |
| Mlogp | 0.79 |
| Silicos-it log p | 0.73 |
| Consensus log p | 2.41 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 2.18E-02 |
| Esol solubility (mol/l) | 4.00E-05 |
| Esol class | Moderately |
| Ali log s | -5.2 |
| Ali solubility (mg/ml) | 3.46E-03 |
| Ali solubility (mol/l) | 6.34E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.2 |
| Silicos-it solubility (mg/ml) | 3.43E-04 |
| Silicos-it solubility (mol/l) | 6.28E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.962 |
| Logd | 1.809 |
| Logp | 3.21 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 3.18E-05 |
| Ppb | 0.9579 |
| Vdss | 0.648 |
| Fu | 0.05 |
| Cyp1a2-inh | 0.084 |
| Cyp1a2-sub | 0.28 |
| Cyp2c19-inh | 0.393 |
| Cyp2c19-sub | 0.692 |
| Cl | 1.576 |
| T12 | 0.051 |
| H-ht | 0.98 |
| Dili | 0.997 |
| Roa | 0.178 |
| Fdamdd | 0.987 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.963 |
| Bcf | 0.28 |
| Igc50 | 2.776 |
| Lc50 | 3.553 |
| Lc50dm | 4.983 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.036 |
| Nr-aromatase | 0.106 |
| Nr-er | 0.085 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.641 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.228 |
| Sr-p53 | 0.003 |
| Vol | 443.925 |
| Dense | 1.228 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.526 |
| Fsp3 | 2.841 |
| Mce-18 | 0.389 |
| Natural product-likeness | 64.8 |
| Alarm nmr | -1.569 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |